ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate

C12H20O5 — CID 11299542

IUPACethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate
SMILESCCOC(=O)CC(=O)CC(O)(CC)C(=O)CC
InChIInChI=1S/C12H20O5/c1-4-10(14)12(16,5-2)8-9(13)7-11(15)17-6-3/h16H,4-8H2,1-3H3
InChIKeyIEBGUSZSTGALLG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.02
Rot. Bonds8

About ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate

ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate (PubChem CID 11299542) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate.

Molecular Properties

Compound Nameethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate
PubChem CID11299542
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate
SMILESCCOC(=O)CC(=O)CC(O)(CC)C(=O)CC
InChIInChI=1S/C12H20O5/c1-4-10(14)12(16,5-2)8-9(13)7-11(15)17-6-3/h16H,4-8H2,1-3H3
InChIKeyIEBGUSZSTGALLG-UHFFFAOYSA-N
XLogP1.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate?
The IUPAC name of ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate (CID 11299542) is ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate.
What is the SMILES notation for ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate?
The canonical SMILES for ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate is CCOC(=O)CC(=O)CC(O)(CC)C(=O)CC.
What is the InChIKey of ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate?
The InChIKey is IEBGUSZSTGALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-10(14)12(16,5-2)8-9(13)7-11(15)17-6-3/h16H,4-8H2,1-3H3.
What are the key properties of ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate?
ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate has a molecular weight of 244.29 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-5-hydroxy-3,6-dioxooctanoate is sourced from PubChem (CID 11299542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).